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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-117.019166
Energy at 298.15K	-117.023419
HF Energy	-116.512500
Nuclear repulsion energy	64.981646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3144	12.30
2	A₁	3175	3056	1.83
3	A₁	3166	3047	10.70
4	A₁	1535	1478	2.48
5	A₁	1282	1234	1.12
6	A₁	1042	1003	0.00
7	A₁	423	407	0.22
8	A₂	783	754	0.00
9	A₂	548	527	0.00
10	B₁	999	961	24.78
11	B₁	802	772	67.74
12	B₁	526	507	16.28
13	B₂	3264	3142	4.11
14	B₂	3162	3043	7.26
15	B₂	1523	1466	1.07
16	B₂	1428	1375	3.45
17	B₂	1186	1142	0.24
18	B₂	935	899	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.449
H2	0.000	1.533
C3	1.225	-0.198
C4	-1.225	-0.198
H5	2.153	0.355
H6	-2.153	0.355
H7	1.280	-1.279
H8	-1.280	-1.279

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0845	1.3853	1.3853	2.1549	2.1549	2.1503	2.1503
H2	1.0845		2.1208	2.1208	2.4541	2.4541	3.0898	3.0898
C3	1.3853	2.1208		2.4503	1.0800	3.4229	1.0823	2.7287
C4	1.3853	2.1208	2.4503		3.4229	1.0800	2.7287	1.0823
H5	2.1549	2.4541	1.0800	3.4229		4.3056	1.8523	3.8021
H6	2.1549	2.4541	3.4229	1.0800	4.3056		3.8021	1.8523
H7	2.1503	3.0898	1.0823	2.7287	1.8523	3.8021		2.5606
H8	2.1503	3.0898	2.7287	1.0823	3.8021	1.8523	2.5606

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.372	C1	C3	H7	120.749
C1	C4	H6	121.372	C1	C4	H8	120.749
H2	C1	C3	117.828	H2	C1	C4	117.828
C3	C1	C4	124.345	H5	C3	H7	117.879
H6	C4	H8	117.879

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0845	1.3854	1.3852	2.1551	2.1549	2.1501	2.1502
H2	1.0845		2.1211	2.1207	2.4547	2.4542	3.0899	3.0898
C3	1.3854	2.1211		2.4501	1.0801	3.4229	1.0823	2.7284
C4	1.3852	2.1207	2.4501		3.4230	1.0800	2.7281	1.0824
H5	2.1551	2.4547	1.0801	3.4230		4.3059	1.8525	3.8020
H6	2.1549	2.4542	3.4229	1.0800	4.3059		3.8016	1.8522
H7	2.1501	3.0899	1.0823	2.7281	1.8525	3.8016		2.5598
H8	2.1502	3.0898	2.7284	1.0824	3.8020	1.8522	2.5598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.382	C1	C3	H7	120.727
C1	C4	H6	121.386	C1	C4	H8	120.749
H2	C1	C3	117.844	H2	C1	C4	117.824
C3	C1	C4	124.332	H5	C3	H7	117.891
H6	C4	H8	117.865

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₅ (Allyl radical)